SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 06:26:10 2021
No. of days remaining = 364
Empirical Formula: V16 F64 = 80 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Vanadium (iv) tetrafluoride (VF4) (ICSD 65785)
h=-335.4 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -5344.65367 KCAL/MOL = -22362.03097 KJ/MOL
H.o.F. per unit cell = -334.04085 KCAL, for 16 unit cells, unit cell = V1 F4
TOTAL ENERGY = -31896.32413 EV
ELECTRONIC ENERGY = -138444288.29755 EV
CORE-CORE REPULSION = 138412391.97342 EV
VOLUME OF UNIT CELL = 76.324 CUBIC ANGSTROMS
DENSITY = 5.523 GRAMS/CC
A = 3.944 ANGSTROMS
B = 4.101 ANGSTROMS
C = 4.833 ANGSTROMS
ALPHA = 88.365 DEGREES
BETA = 77.674 DEGREES
GAMMA = 89.409 DEGREES
VOLUME OF CLUSTER = 610.59304 ANGSTROMS**3 = 367.707 CM**3/MOLE
GRADIENT NORM = 4.94268 = 0.55261 PER ATOM
NO. OF FILLED LEVELS = 264
IONIZATION POTENTIAL = 3.173553 EV
HOMO LUMO ENERGIES (EV) = -3.174 0.870
MOLECULAR WEIGHT = 2030.9616
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.08 GPa
Tv( 82) Pressure: -0.00 GPa
Tv( 83) Pressure: 0.12 GPa
SCF CALCULATIONS = 16
WALL-CLOCK TIME = 15 MINUTES AND 36.189 SECONDS
COMPUTATION TIME = 15 MINUTES AND 19.688 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Vanadium (iv) tetrafluoride (VF4) (ICSD 65785)
h=-335.4 hr=crc
V 1.37557142 +1 -0.00098287 +1 -0.45850588 +1
V 1.62834588 +1 -1.71713546 +1 2.29438217 +1
F 2.48514598 +1 -0.46952752 +1 1.06781531 +1
F -0.53999761 +1 0.04744072 +1 -0.61856796 +1
F 1.27280095 +1 -3.38709306 +1 3.17856598 +1
F 3.09369181 +1 0.46629521 +1 -1.11130914 +1
F 0.67877788 +1 -1.62498895 +1 0.47978015 +1
F 0.49830304 +1 0.70837824 +1 1.12016173 +1
F 0.75309839 +1 1.58250342 +1 -1.29338539 +1
F 1.47156853 +1 -0.60324332 +1 -2.30142259 +1
V 3.44747210 +1 1.44447474 +1 -2.68282394 +1
V 5.74088292 +1 -0.27395902 +1 0.14018548 +1
F 6.85764778 +1 1.39371011 +1 -0.29814615 +1
F 1.72189276 +1 1.38852824 +1 -3.27764691 +1
F 4.37784690 +1 -1.89027397 +1 0.43096959 +1
F 5.20846182 +1 1.29855631 +1 -2.25883986 +1
F 4.71354155 +1 -0.84362095 +1 -1.36406424 +1
F 4.66760359 +1 1.40455798 +1 -0.13875457 +1
F 3.66170074 +1 3.18720047 +1 -3.47822083 +1
F 4.03351102 +1 1.39358796 +1 -4.55920615 +1
V 3.34308817 +1 -3.35978468 +1 -0.32767996 +1
V 3.74433744 +1 -5.47015928 +1 2.22228099 +1
F 4.47522246 +1 -4.18243140 +1 1.08104190 +1
F 1.39489356 +1 -3.44789181 +1 -0.57094922 +1
F 3.19353231 +1 -7.07732826 +1 2.99647715 +1
F 5.06399279 +1 -3.45734184 +1 -1.02678869 +1
F 2.83386949 +1 -5.18215724 +1 -0.07129474 +1
F 2.46475842 +1 -3.05380465 +1 1.31465690 +1
F 2.53382819 +1 -1.66706011 +1 -0.77545585 +1
F 3.11302489 +1 -4.05168364 +1 -2.04055151 +1
V 5.48330543 +1 -2.21854747 +1 -2.54577127 +1
V 7.56824868 +1 -3.98880794 +1 -0.03766422 +1
F 8.67109289 +1 -2.34760436 +1 -0.32613935 +1
F 3.57031518 +1 -2.15404652 +1 -2.61559403 +1
F 6.30040249 +1 -5.40099093 +1 0.14414626 +1
F 7.35348372 +1 -2.20238621 +1 -2.48318777 +1
F 6.68168461 +1 -4.44124911 +1 -1.77885834 +1
F 6.52823843 +1 -2.20043270 +1 -0.43332980 +1
F 5.54194404 +1 -0.50056637 +1 -3.48590572 +1
F 6.24541508 +1 -2.35522297 +1 -4.36964760 +1
V 5.38775768 +1 1.29438129 +1 2.95087458 +1
V 6.09357470 +1 -0.25450055 +1 5.75073366 +1
F 6.76410027 +1 1.14634225 +1 4.64816145 +1
F 3.39191269 +1 0.94867936 +1 3.34058547 +1
F 5.24974018 +1 -1.85901396 +1 6.22581628 +1
F 6.82021099 +1 0.90749993 +1 1.80268918 +1
F 5.63655619 +1 -0.41682851 +1 3.70459858 +1
F 4.80831043 +1 2.07889992 +1 4.50771743 +1
F 4.35644098 +1 2.42547980 +1 1.85767335 +1
F 4.56058706 +1 0.17669764 +1 1.57767681 +1
V 7.76032860 +1 3.29909404 +1 -0.11837164 +1
V 8.69665152 +1 1.22254418 +1 2.60610428 +1
F 9.98734251 +1 2.82491798 +1 2.77004001 +1
F 5.90946523 +1 3.11477435 +1 0.38694871 +1
F 7.86569619 +1 -0.35146530 +1 3.27080938 +1
F 9.69160149 +1 3.01580628 +1 0.42932488 +1
F 8.87210292 +1 1.10097777 +1 0.49588962 +1
F 7.89940873 +1 2.75450068 +1 1.67663141 +1
F 6.73597956 +1 5.14975520 +1 -0.91412569 +1
F 6.77459992 +1 3.20029049 +1 -1.81632099 +1
V 7.16239422 +1 -2.13292804 +1 2.91101693 +1
V 8.05883098 +1 -3.78221473 +1 5.48280628 +1
F 8.84760675 +1 -2.72859644 +1 4.06584658 +1
F 5.25836154 +1 -2.63215741 +1 3.60066602 +1
F 7.08910660 +1 -5.48548995 +1 5.35135635 +1
F 8.62008965 +1 -2.51123867 +1 1.84148916 +1
F 7.10629978 +1 -3.88621248 +1 3.63367280 +1
F 6.91938481 +1 -1.78512408 +1 4.77156117 +1
F 6.04701690 +1 -1.33074861 +1 1.72110216 +1
F 6.55744662 +1 -3.39973005 +1 1.42847234 +1
V 9.71166440 +1 -0.56101039 +1 0.02996778 +1
V 10.45351592 +1 -2.30197536 +1 2.83470799 +1
F 11.67480615 +1 -0.75223043 +1 2.92129080 +1
F 7.72511122 +1 -0.63275450 +1 0.48507002 +1
F 10.16659958 +1 -4.14578639 +1 2.73472711 +1
F 11.54499657 +1 -0.52077097 +1 0.71908439 +1
F 10.52974633 +1 -2.31512285 +1 0.91042148 +1
F 9.56736360 +1 -0.55398145 +1 1.97746656 +1
F 8.60658887 +1 1.79606614 +1 -1.52864394 +1
F 8.87615093 +1 -0.61922173 +1 -1.66597375 +1
Tv 5.46541916 +1 3.10795589 +1 -4.76233569 +1
Tv 3.93948792 +1 -7.18632206 +1 -0.30876885 +1
Tv 6.68516968 +1 3.08083721 +1 6.26524573 +1